methyl 2-[[2-[[2-[4-[1-[4-[4-[4-[4-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidine-1-carbonyl]piperidine-1-carbonyl]piperidine-1-carbonyl]piperidin-1-yl]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate

C65H78FN15O10 — CID 178154490

IUPACmethyl 2-[[2-[[2-[4-[1-[4-[4-[4-[4-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidine-1-carbonyl]piperidine-1-carbonyl]piperidine-1-carbonyl]piperidin-1-yl]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)CNC(=O)Cn1nc(C)c2c(-c3cc4c(cnn4C(=O)CCC(=O)N4CCC(C(=O)N5CCC(C(=O)N6CCC(C(=O)N7CCC(c8ccc(Nc9nc(N%10CCCCC%10)cnc9C(N)=O)cc8)CC7)CC6)CC5)CC4)cc3F)cccc21
InChIInChI=1S/C65H78FN15O10/c1-40-59-48(7-6-8-51(59)80(74-40)39-55(83)68-37-54(82)69-38-58(86)91-2)49-34-52-46(33-50(49)66)35-71-81(52)57(85)14-13-56(84)76-25-17-43(18-26-76)63(88)78-29-21-45(22-30-78)65(90)79-31-19-44(20-32-79)64(89)77-27-15-42(16-28-77)41-9-11-47(12-10-41)72-62-60(61(67)87)70-36-53(73-62)75-23-4-3-5-24-75/h6-12,33-36,42-45H,3-5,13-32,37-39H2,1-2H3,(H2,67,87)(H,68,83)(H,69,82)(H,72,73)
InChIKeyBFGRFXJOSRNBBV-UHFFFAOYSA-N
MW1248.43 g/mol
LogP5.07
Rot. Bonds18

About methyl 2-[[2-[[2-[4-[1-[4-[4-[4-[4-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidine-1-carbonyl]piperidine-1-carbonyl]piperidine-1-carbonyl]piperidin-1-yl]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate

methyl 2-[[2-[[2-[4-[1-[4-[4-[4-[4-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidine-1-carbonyl]piperidine-1-carbonyl]piperidine-1-carbonyl]piperidin-1-yl]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate (PubChem CID 178154490) has the molecular formula C65H78FN15O10 and a molecular weight of 1248.43 g/mol. Its IUPAC name is methyl 2-[[2-[[2-[4-[1-[4-[4-[4-[4-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidine-1-carbonyl]piperidine-1-carbonyl]piperidine-1-carbonyl]piperidin-1-yl]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[[2-[4-[1-[4-[4-[4-[4-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidine-1-carbonyl]piperidine-1-carbonyl]piperidine-1-carbonyl]piperidin-1-yl]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate
PubChem CID178154490
Molecular FormulaC65H78FN15O10
Molecular Weight1248.43 g/mol
Exact Mass1247.60
IUPAC Namemethyl 2-[[2-[[2-[4-[1-[4-[4-[4-[4-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidine-1-carbonyl]piperidine-1-carbonyl]piperidine-1-carbonyl]piperidin-1-yl]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)CNC(=O)Cn1nc(C)c2c(-c3cc4c(cnn4C(=O)CCC(=O)N4CCC(C(=O)N5CCC(C(=O)N6CCC(C(=O)N7CCC(c8ccc(Nc9nc(N%10CCCCC%10)cnc9C(N)=O)cc8)CC7)CC6)CC5)CC4)cc3F)cccc21
InChIInChI=1S/C65H78FN15O10/c1-40-59-48(7-6-8-51(59)80(74-40)39-55(83)68-37-54(82)69-38-58(86)91-2)49-34-52-46(33-50(49)66)35-71-81(52)57(85)14-13-56(84)76-25-17-43(18-26-76)63(88)78-29-21-45(22-30-78)65(90)79-31-19-44(20-32-79)64(89)77-27-15-42(16-28-77)41-9-11-47(12-10-41)72-62-60(61(67)87)70-36-53(73-62)75-23-4-3-5-24-75/h6-12,33-36,42-45H,3-5,13-32,37-39H2,1-2H3,(H2,67,87)(H,68,83)(H,69,82)(H,72,73)
InChIKeyBFGRFXJOSRNBBV-UHFFFAOYSA-N
XLogP5.07
TPSA302.59 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001248.43
LogP ≤ 55.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Analyze methyl 2-[[2-[[2-[4-[1-[4-[4-[4-[4-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidine-1-carbonyl]piperidine-1-carbonyl]piperidine-1-carbonyl]piperidin-1-yl]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[2-[4-[1-[4-[4-[4-[4-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidine-1-carbonyl]piperidine-1-carbonyl]piperidine-1-carbonyl]piperidin-1-yl]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[[2-[4-[1-[4-[4-[4-[4-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidine-1-carbonyl]piperidine-1-carbonyl]piperidine-1-carbonyl]piperidin-1-yl]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate (CID 178154490) is methyl 2-[[2-[[2-[4-[1-[4-[4-[4-[4-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidine-1-carbonyl]piperidine-1-carbonyl]piperidine-1-carbonyl]piperidin-1-yl]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[[2-[4-[1-[4-[4-[4-[4-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidine-1-carbonyl]piperidine-1-carbonyl]piperidine-1-carbonyl]piperidin-1-yl]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[[2-[4-[1-[4-[4-[4-[4-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidine-1-carbonyl]piperidine-1-carbonyl]piperidine-1-carbonyl]piperidin-1-yl]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate is COC(=O)CNC(=O)CNC(=O)Cn1nc(C)c2c(-c3cc4c(cnn4C(=O)CCC(=O)N4CCC(C(=O)N5CCC(C(=O)N6CCC(C(=O)N7CCC(c8ccc(Nc9nc(N%10CCCCC%10)cnc9C(N)=O)cc8)CC7)CC6)CC5)CC4)cc3F)cccc21.
What is the InChIKey of methyl 2-[[2-[[2-[4-[1-[4-[4-[4-[4-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidine-1-carbonyl]piperidine-1-carbonyl]piperidine-1-carbonyl]piperidin-1-yl]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate?
The InChIKey is BFGRFXJOSRNBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H78FN15O10/c1-40-59-48(7-6-8-51(59)80(74-40)39-55(83)68-37-54(82)69-38-58(86)91-2)49-34-52-46(33-50(49)66)35-71-81(52)57(85)14-13-56(84)76-25-17-43(18-26-76)63(88)78-29-21-45(22-30-78)65(90)79-31-19-44(20-32-79)64(89)77-27-15-42(16-28-77)41-9-11-47(12-10-41)72-62-60(61(67)87)70-36-53(73-62)75-23-4-3-5-24-75/h6-12,33-36,42-45H,3-5,13-32,37-39H2,1-2H3,(H2,67,87)(H,68,83)(H,69,82)(H,72,73).
What are the key properties of methyl 2-[[2-[[2-[4-[1-[4-[4-[4-[4-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidine-1-carbonyl]piperidine-1-carbonyl]piperidine-1-carbonyl]piperidin-1-yl]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate?
methyl 2-[[2-[[2-[4-[1-[4-[4-[4-[4-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidine-1-carbonyl]piperidine-1-carbonyl]piperidine-1-carbonyl]piperidin-1-yl]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate has a molecular weight of 1248.43 g/mol, XLogP of 5.07, 18 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[2-[4-[1-[4-[4-[4-[4-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidine-1-carbonyl]piperidine-1-carbonyl]piperidine-1-carbonyl]piperidin-1-yl]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 178154490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).